2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H28FIN6OS — CID 110045494

About 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045494) has the molecular formula C17H28FIN6OS and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045494
• Molecular Formula: C17H28FIN6OS
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CSCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccc2F)C1.I
• InChI: InChI=1S/C17H27FN6OS.HI/c1-23(2)15(25)11-21-17(20-8-10-26-3)22-13-6-9-24(12-13)16-14(18)5-4-7-19-16;/h4-5,7,13H,6,8-12H2,1-3H3,(H2,20,21,22);1H
• InChIKey: NDYAATURKXXTJQ-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045494) is 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CSCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccc2F)C1.I.

What is the InChIKey of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is NDYAATURKXXTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN6OS.HI/c1-23(2)15(25)11-21-17(20-8-10-26-3)22-13-6-9-24(12-13)16-14(18)5-4-7-19-16;/h4-5,7,13H,6,8-12H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).